3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid

C22H23N3O2S — CID 1035393

IUPAC3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
SMILESCc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1
InChIInChI=1S/C22H23N3O2S/c1-15-7-5-9-17(13-15)23-20-22(11-3-2-4-12-22)25(21(28)24-20)18-10-6-8-16(14-18)19(26)27/h5-10,13-14H,2-4,11-12H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyBSZPWPLQUBUNRA-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.01
Rot. Bonds3

About 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid

3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid (PubChem CID 1035393) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
PubChem CID1035393
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid
SMILESCc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1
InChIInChI=1S/C22H23N3O2S/c1-15-7-5-9-17(13-15)23-20-22(11-3-2-4-12-22)25(21(28)24-20)18-10-6-8-16(14-18)19(26)27/h5-10,13-14H,2-4,11-12H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyBSZPWPLQUBUNRA-UHFFFAOYSA-N
XLogP5.01
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The IUPAC name of 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid (CID 1035393) is 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid is Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1.
What is the InChIKey of 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
The InChIKey is BSZPWPLQUBUNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-7-5-9-17(13-15)23-20-22(11-3-2-4-12-22)25(21(28)24-20)18-10-6-8-16(14-18)19(26)27/h5-10,13-14H,2-4,11-12H2,1H3,(H,26,27)(H,23,24,28).
What are the key properties of 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid?
3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid has a molecular weight of 393.51 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid is sourced from PubChem (CID 1035393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).